Glycoside
GD122817
Name:
NoneFormula:
C53H84O27S2Smiles:
COC1C(O)C(COS(=O)(=O)O)OC(OC2COC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(CC8(C)C7=CCC6C5(C)C)C9C(C)(O)CCC=C(C)C)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C(O)C2O)C1OAglycone:
CC(C)=CCCC(C)(O)C1C2CC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC13C(=O)O2.COS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
COC1C(O)C(O)OC(OC2COC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 9 |
| HBD: | 10 | FractionCSP3: | 0.91 |
| AlogP: | -0.12 | Num_rotatable_bonds: | 18 |
| MolWt: | 1217.36 | Num_heavy_atoms: | 82 |
| TPSA: | 398.41 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD47024
Formula: C30H46O4
Smiles:
CC(C)=CCCC(C)(O)C1C2CC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC13C(=O)O2| HBA: | 4 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.83 |
| AlogP: | 5.97 | Num_rotatable_bonds: | 4 |
| MolWt: | 470.69 | Num_heavy_atoms: | 34 |
| TPSA: | 66.76 | NumAromaticRings: | 0 |
